CID 15477807

Brassinazole

Structural Information

Molecular Formula
C18H18ClN3O
SMILES
CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O
InChI
InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3
InChIKey
YULDTPKHZNKFEY-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

76
References

180
Patents

327.11383 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12111 177.1
[M+Na]+ 350.10305 191.9
[M+NH4]+ 345.14765 184.4
[M+K]+ 366.07699 186.1
[M-H]- 326.10655 180.7
[M+Na-2H]- 348.08850 187.0
[M]+ 327.11328 180.6
[M]- 327.11438 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe